GENERAL INFO

Title: 000017083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -637.333917446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7820 -0.7832 0.9724 1.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0606 -94.9139 -86.6131 -13.2988 -9.1213 -2.2895

JOB |

Energies

Energy Value Units
SCF Done: -637.333918470 Eh
Zero-point correction 0.328149 Eh
Thermal correction to Energy 0.346380 Eh
Thermal correction to Enthalpy 0.347325 Eh
Thermal correction to Gibbs Free Energy 0.278720 Eh
Sum of electronic and zero-point Energies -637.005769 Eh
Sum of electronic and thermal Energies -636.987538 Eh
Sum of electronic and thermal Enthalpies -636.986594 Eh
Sum of electronic and thermal Free Energies -637.055198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7840 -0.7707 -0.9807 1.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0449 -95.0895 -86.6538 13.4691 -8.7677 2.2397

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